MassBank Record: WA001153



 Budesonide; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001153
RECORD_TITLE: Budesonide; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Budesonide CH$COMPOUND_CLASS: N/A CH$FORMULA: C25H34O6 CH$EXACT_MASS: 430.23554 CH$SMILES: C(C31[H])(O)CC(C4(C(=O)CO)5)(C(CC4OC(CCC)O5)(C1([H])CCC(C3(C)2)=CC(=O)C=C2)[H])C CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 17.000 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03mi-0594600000-170f4a81d763ed0cf23d PK$NUM_PEAK: 129 PK$PEAK: m/z int. rel.int. 100 51 51 107 31 31 109 12 12 113 8 8 119 8 8 121 43 43 123 16 16 131 16 16 133 24 24 135 71 71 137 24 24 139 27 27 141 12 12 143 12 12 145 20 20 147 345 345 148 27 27 149 24 24 151 16 16 153 8 8 155 35 35 157 20 20 159 31 31 161 47 47 163 43 43 165 20 20 167 8 8 169 20 20 171 118 118 172 8 8 173 235 235 174 24 24 177 8 8 181 12 12 183 8 8 185 31 31 187 51 51 188 8 8 189 16 16 195 8 8 197 39 39 199 35 35 201 20 20 205 8 8 207 8 8 209 27 27 211 47 47 212 8 8 213 47 47 215 16 16 221 20 20 223 63 63 225 262 262 226 74 74 227 196 196 228 20 20 229 16 16 231 8 8 235 31 31 237 71 71 238 8 8 239 98 98 241 51 51 243 12 12 245 8 8 247 16 16 249 43 43 251 55 55 253 31 31 255 20 20 259 12 12 261 39 39 262 16 16 263 180 180 264 24 24 265 176 176 266 27 27 267 74 74 269 27 27 271 12 12 272 24 24 275 31 31 277 184 184 278 27 27 281 71 71 282 12 12 283 39 39 287 51 51 288 8 8 289 43 43 290 8 8 293 51 51 295 157 157 296 24 24 297 16 16 305 188 188 306 35 35 307 82 82 308 12 12 311 16 16 313 27 27 321 12 12 323 415 415 324 78 78 325 98 98 326 20 20 327 8 8 339 12 12 341 153 153 342 24 24 343 27 27 359 16 16 377 16 16 387 12 12 395 51 51 396 12 12 413 999 999 414 200 200 415 27 27 431 309 309 432 63 63 433 12 12 448 39 39 453 16 16 454 8 8 469 82 82 470 20 20 472 16 16 494 8 8 //